methyl 2-(adamantane-1-carbonylamino)acetate

C14H21NO3 — CID 2787404

IUPACmethyl 2-(adamantane-1-carbonylamino)acetate
SMILESCOC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21NO3/c1-18-12(16)8-15-13(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h9-11H,2-8H2,1H3,(H,15,17)
InChIKeyPQBDQRBERNYQAC-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.49
Rot. Bonds3

About methyl 2-(adamantane-1-carbonylamino)acetate

methyl 2-(adamantane-1-carbonylamino)acetate (PubChem CID 2787404) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(adamantane-1-carbonylamino)acetate
PubChem CID2787404
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 2-(adamantane-1-carbonylamino)acetate
SMILESCOC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21NO3/c1-18-12(16)8-15-13(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h9-11H,2-8H2,1H3,(H,15,17)
InChIKeyPQBDQRBERNYQAC-UHFFFAOYSA-N
XLogP1.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of methyl 2-(adamantane-1-carbonylamino)acetate (CID 2787404) is methyl 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for methyl 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for methyl 2-(adamantane-1-carbonylamino)acetate is COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is PQBDQRBERNYQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-18-12(16)8-15-13(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h9-11H,2-8H2,1H3,(H,15,17).
What are the key properties of methyl 2-(adamantane-1-carbonylamino)acetate?
methyl 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 251.33 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 2787404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).